2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride

C28H29Cl2F3N4O2 — CID 139886380

About 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride

2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride (PubChem CID 139886380) has the molecular formula C28H29Cl2F3N4O2 and a molecular weight of 581.47 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride
• PubChem CID: 139886380
• Molecular Formula: C28H29Cl2F3N4O2
• Molecular Weight: 581.47 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride
• SMILES: Cl.Cl.O=C(Cc1nc(CCNC[C@H](O)c2ccccc2)cn1Cc1cc(F)c(F)c(F)c1)Nc1ccccc1
• InChI: InChI=1S/C28H27F3N4O2.2ClH/c29-23-13-19(14-24(30)28(23)31)17-35-18-22(11-12-32-16-25(36)20-7-3-1-4-8-20)33-26(35)15-27(37)34-21-9-5-2-6-10-21;;/h1-10,13-14,18,25,32,36H,11-12,15-17H2,(H,34,37);2*1H/t25-;;/m0../s1
• InChIKey: SFFXFSFSTSPIPG-WLOLSGMKSA-N
• XLogP: 5.24
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride?

The IUPAC name of 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride (CID 139886380) is 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride.

What is the SMILES notation for 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride?

The canonical SMILES for 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride is Cl.Cl.O=C(Cc1nc(CCNC[C@H](O)c2ccccc2)cn1Cc1cc(F)c(F)c(F)c1)Nc1ccccc1.

What is the InChIKey of 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride?

The InChIKey is SFFXFSFSTSPIPG-WLOLSGMKSA-N. The full InChI is InChI=1S/C28H27F3N4O2.2ClH/c29-23-13-19(14-24(30)28(23)31)17-35-18-22(11-12-32-16-25(36)20-7-3-1-4-8-20)33-26(35)15-27(37)34-21-9-5-2-6-10-21;;/h1-10,13-14,18,25,32,36H,11-12,15-17H2,(H,34,37);2*1H/t25-;;/m0../s1.

What are the key properties of 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride?

2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride has a molecular weight of 581.47 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]-N-phenylacetamide;dihydrochloride is sourced from PubChem (CID 139886380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).